采用巨正则蒙特卡罗方法和分子动力学方法模拟了正辛烷分子在稀土Ce改性的Y分子筛上的吸附扩散过程.通过模拟分析吸附等温线、吸附势能、最可几相互作用能、吸附能量密度图以及扩散系数等相关参数,分别得到了303 K和423 K温度下,不同含量Ce离子对烃类正辛烷分子在Y分子筛上的吸附扩散行为产生的影响及调变规律.结果表明,Ce离子能够有效降低正辛烷在Y型分子筛上的吸附势能,使更多的烃分子趋于物理吸附;同时随Ce离子含量的增加会调变正辛烷在Y分子筛上的吸附速率和饱和吸附量,高温条件下Ce物种对正辛烷的扩散行为影响更为显著.
参考文献
| [1] | Avelino Corma;George W.Huber;Laurent Sauvanaud.Processing biomass-derived oxygenates in the oil refinery: Catalytic cracking (FCC) reaction pathways and role of catalyst[J].Journal of Catalysis,20072(2):307-327. |
| [2] | Joeri F. M. Denayer;Lisa I. Devriese;Sarah Couck.Cage and Window Effects in the Adsorption of n-Alkanes on Chabazite and SAPO-34[J].The journal of physical chemistry, C. Nanomaterials and interfaces,200842(42):16593-16599. |
| [3] | Robin J. White;Anna Fischer;Caren Goebel;Arne Thomas.A Sustainable Template for Mesoporous Zeolite Synthesis[J].Journal of the American Chemical Society,20147(7):2715-2718. |
| [4] | 黄孟凯 .稠环芳烃在Y分子筛中吸附和扩散的模拟研究[D].华东理工大学,2013. |
| [5] | 孙晓岩;李建伟;李英霞;陈标华.苯与丙烯在β分子筛上吸附行为的蒙特卡罗研究[J].化学学报,2008(15):1810-1814. |
| [6] | 于善青;田辉平;代振宇;龙军.La或Ce增强Y型分子筛结构稳定性的机制[J].催化学报,2010(10):1263-1270. |
| [7] | 张畅;秦玉才;高雄厚;张海涛;莫周胜;初春雨;张晓彤;宋丽娟.Ce改性对Y型分子筛酸性及其催化转化性能的调变机制[J].物理化学学报,2015(2):344-352. |
| [8] | 于善青;田辉平.31P MAS NMR固体核磁共振研究稀土改性Y分子筛的酸性[J].催化学报,2014(8):1318-1328. |
| [9] | Li, Jiangcheng;Zeng, Penghui;Zhao, Liang;Ren, Shenyong;Guo, Qiaoxia;Zhao, Hongjuan;Wang, Baojie;Liu, Honghai;Pang, Xinmei;Gao, Xionghou;Shen, Baojian.Tuning of acidity in CeY catalytic cracking catalysts by controlling the migration of Ce in the ion exchange step through valence changes[J].Journal of Catalysis,2015:441-448. |
| [10] | Pablo Garcia;Enrique Lima;Julia Aguilar.Fractal Extra-Framework Species in De-aluminated LaY Zeolites and Their Catalytic Activity[J].Catalysis Letters,20093/4(3/4):385-391. |
| [11] | 李斌;李士杰;李能;刘从华;高雄厚;庞新梅.FCC催化剂中REHY分子筛的结构与酸性[J].催化学报,2005(4):301-306. |
| [12] | 于善青;田辉平;朱玉霞;代振宇;龙军.稀土离子调变Y型分子筛结构稳定性和酸性的机制[J].物理化学学报,2011(11):2528-2534. |
| [13] | 卢天;陈飞武.原子电荷计算方法的对比[J].物理化学学报,2012(1):1-18. |
| [14] | Huai Sun;David Rigby.Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties[J].Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy,19978(8):1301-1323. |
| [15] | H. Sun;P. Ren;J. R. Fried.The COMPASS force field: parameterization and validation for phosphazenes[J].Computational & theoretical polymer science,19981/2(1/2):229-246. |
| [16] | H. Sun.COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Applications-Overview with Details on Alkane and Benzene Compounds[J].The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical,199838(38):7338-7364. |
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